Molecular Properties | |
SMILES: | O=C(N[C@@H](CC1CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)C1=CC2C=CC=CC2N1 |
MW: | 647.31 |
Fraction sp3: | 0.39 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 11 |
TPSA: | 136.71 |
cLogP: | 2.62 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
Activated double bonds (2)
α-Diketones
Ketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Long aliphatic chain
vinyl michael acceptor1
Oxalyl
Dipeptide
DAV-SYG-f22c749d-5
0.486
DAV-SYG-f22c749d-3
0.438
DAV-SYG-f22c749d-9
0.386
DAV-SYG-f22c749d-6
0.384
DAV-SYG-f22c749d-12
0.379
YUN-WES-58b0dbae-1
0.367
REN-UFA-aaaed2d6-5
0.360
AAR-POS-0daf6b7e-14
0.345
REN-UFA-aaaed2d6-3
0.344
RAI-NOV-a7d52b4a-2
0.344
REN-UFA-aaaed2d6-2
0.339
REN-UFA-aaaed2d6-6
0.339
REN-UFA-aaaed2d6-1
0.336
YUN-WES-58b0dbae-3
0.333
DAV-SYG-f22c749d-7
0.333
JAR-IMP-ed466bb3-8
0.325
YUN-WES-64c64eb2-1
0.325
YUN-WES-58b0dbae-2
0.325
REN-UFA-aaaed2d6-4
0.318
JAR-IMP-ed466bb3-13
0.317
RAI-NOV-a7d52b4a-5
0.316
HUB-UNK-9845d277-12
0.312
DAV-SYG-f22c749d-10
0.312
HUB-UNK-9845d277-10
0.310
SAD-SAT-1f400d17-9
0.310
RAI-NOV-2f6a9876-6
0.308
YUN-WES-64c64eb2-5
0.303
JAR-IMP-ed466bb3-12
0.303
JAR-IMP-ed466bb3-4
0.301
JAR-IMP-ed466bb3-7
0.300
JAR-IMP-ed466bb3-3
0.298
JAN-GHE-f375bf5b-1
0.297
SIM-TAK-0ea87db9-1
0.295
YUN-WES-58b0dbae-4
0.294
RAI-NOV-a7d52b4a-4
0.292
MAK-UNK-702fb7d3-2
0.292
HUB-UNK-9845d277-9
0.291
HUB-UNK-9845d277-11
0.290
YUN-WES-64c64eb2-2
0.286
YUN-WES-58b0dbae-7
0.286
JAR-IMP-ed466bb3-16
0.282
OLE-CAR-5b17bec5-10
0.282
JAR-IMP-ed466bb3-6
0.281
JAR-IMP-ed466bb3-2
0.280
YUN-WES-64c64eb2-6
0.280
YUN-WES-58b0dbae-8
0.280
YUN-WES-58b0dbae-6
0.280
YUN-WES-85ecc354-1
0.280
YUN-WES-58b0dbae-9
0.277
YUN-WES-64c64eb2-4
0.277
MAK-UNK-702fb7d3-18
0.276
NIR-THE-c331be7a-1
0.273
MAK-UNK-702fb7d3-19
0.272
JIG-UNK-11bede03-3
0.272
YUN-WES-58b0dbae-5
0.271
NIR-THE-c331be7a-2
0.269
JAR-IMP-ed466bb3-1
0.269
ALP-POS-c59291d4-7
0.268
MAK-UNK-702fb7d3-3
0.268
MAK-UNK-702fb7d3-1
0.268
JAR-IMP-ed466bb3-17
0.266
RAI-NOV-a7d52b4a-1
0.266
MAK-UNK-702fb7d3-17
0.264
MAK-UNK-702fb7d3-21
0.264
MAK-UNK-702fb7d3-20
0.264
NIR-THE-c331be7a-4
0.264
MIH-UNI-e573136b-9
0.264
JAR-IMP-ed466bb3-9
0.263
NIC-UNK-21c5e845-1
0.261
JAN-GHE-86445305-2
0.259
HUB-UNK-9845d277-6
0.256
HUB-UNK-9845d277-5
0.256
MIH-UNI-e573136b-10
0.256
DAR-DIA-caba39e3-2
0.256
JOH-MSK-8ad0fd05-1
0.255
JIG-UNK-11bede03-1
0.255
DAV-SYG-f22c749d-1
0.255
DAR-DIA-caba39e3-1
0.254
NIR-THE-c331be7a-6
0.254
NIC-UNK-21c5e845-2
0.253
JIA-UNI-9972d268-1
0.252
MAR-LAB-ff9967db-1
0.252
JAR-IMP-ed466bb3-5
0.252
JAR-IMP-ed466bb3-14
0.250
MIH-UNI-e573136b-15
0.250
OLE-CAR-5b17bec5-9
0.250
WAR-XCH-b72a1bbc-22
0.250
DAV-SYG-f22c749d-11
0.250
DAV-SYG-f22c749d-2
0.249
YUN-WES-58b0dbae-10
0.247
YUN-WES-64c64eb2-3
0.247
RAI-NOV-a7d52b4a-3
0.246
JOH-MSK-46727e7b-1
0.245
DAR-DIA-caba39e3-3
0.245
SAL-INS-1c7a5a55-1
0.245
MAK-UNK-702fb7d3-14
0.244
JAN-LUN-04aedcc0-6
0.244
DAR-DIA-caba39e3-13
0.243
THO-SYG-4e0386bb-1
0.242
HUB-UNK-9845d277-7
0.241